MMsINC Database Search


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MMsINC code: MMs01925974

Type: Neutral
Formula: C₂₂H₁₅NO₄

SMILES:

O\1c2c(ccc(OC(=O)c3ccc(cc3)C)c2)C(=O)/C/1=C\c1ccncc1

InChI:

InChI=1/C22H15NO4/c1-14-2-4-16(5-3-14)22(25)26-17-6-7-18-19(13-17)27-20(21(18)24)12-15-8-10-23-11-9-15/h2-13H,1H3/b20-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.331 kcal/mol

Physical Properties
Molecular Weight: 357.365 g/mol	logS: -5.87833	SlogP: 4.22542	Reactive groups: 1

Topological Properties
Globularity: 0.0253444	Sterimol/B1: 3.31296	Sterimol/B2: 3.85348	Sterimol/B3: 3.92857
Sterimol/B4: 7.02141	Sterimol/L: 19.9953

Surface and Volume Properties
Accessible surface: 626.965	Positive charged surface: 372.079	Negative charged surface: 254.887	Volume: 334.875
Hydrophobic surface: 533.127	Hydrophilic surface: 93.838

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.